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Open Source Announcement

· 3 min read
Peter Spackman
Peter Spackman
CrystalExplorer Developer

We are thrilled to announce that CrystalExplorer, our software for analyzing and visualizing molecular crystals, is now open source! After years of development and use by researchers and companies around the world, we've decided to take this significant step to foster collaboration, innovation, and transparency in the scientific community and to safeguard the future of the program and its value to the community.

A New Chapter​

The success of CrystalExplorer as tool for scientists over the past years has been nothing short of astounding for us as developers. Now, the journey from a closed-source proprietary program to an open-source project marks the beginning of an exciting new chapter. By releasing CrystalExplorer under the LGPLv3 license, we're inviting the global community of developers and researchers to contribute to its development, and make it even more valuable and useful to the community to enable new science.

Current Status and Future Directions​

As we embark on this open-source journey, it's important to note that CrystalExplorer is currently undergoing a significant overhaul. We're in the process of massive changes in the program, including:

  • migrating away from using Tonto as the QM backend, to using the OCC program,
  • a total rewrite of the rendering code to modern OpenGL, and
  • further integration with other quantum chemistry tools including Orca and XTB.

The software should be considered unstable at the moment, with many features needing fixes or implementation, but it's almost at the stage where it's ready for early adopters to experiment with (with some features still missing for now).

Despite these temporary hurdles, we're incredibly excited about the future of CrystalExplorer. The open-source model will allow for faster development, more robust testing, and the integration of innovative ideas from the community.

Looking Ahead​

We have big plans for CrystalExplorer in the coming months:

  1. Stabilization: Our primary focus is on stabilizing the current codebase and ensuring all core functionalities are working smoothly.

  2. Community Engagement: We'll be announcing details on how others can contribute to the project. Whether you're a developer, a user with ideas, or someone who wants to improve documentation, there will be opportunities for everyone to get involved.

  3. New Release: We're aiming to have a non-development release available later this year, which will incorporate all of the new features and improvements we've been working on.

  4. Enhanced Documentation: We'll be expanding our documentation to make it easier for new contributors to understand the codebase and for users to make the most of CrystalExplorer's capabilities.

Join Us on This Journey​

The decision to go open-source is more than just about the code—it's about building a community. We believe that by opening up CrystalExplorer, we can create a more powerful, flexible, and user-friendly tool that better serves the needs of researchers around the world.

In particular, if you'd like to contribute toward the documentation it would be wonderful to have more robust tutorials and content for new users.

We're excited to see how CrystalExplorer will evolve with the contributions and ideas from the open-source community. Whether you're a long-time user or new to CrystalExplorer, we invite you to be part of this journey.

Stay tuned for more updates on how you can contribute and for the announcement of our upcoming release. The future of CrystalExplorer is open, and it's brighter than ever!

For more details on the license and current status, please check out our GitHub repository. Please refrain from posting issues on things that aren't working until the release is finalized.